N-butyl-2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzamide

C27H29N3O4S — CID 17200748

IUPACN-butyl-2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzamide
SMILESCCCCNC(=O)c1ccccc1NC(=O)CN1c2ccc(CC)cc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C27H29N3O4S/c1-3-5-16-28-27(32)21-11-6-8-12-23(21)29-26(31)18-30-24-15-14-19(4-2)17-22(24)20-10-7-9-13-25(20)35(30,33)34/h6-15,17H,3-5,16,18H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyUBWLRGSWLYRYFP-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.59
Rot. Bonds8

About N-butyl-2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzamide

N-butyl-2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzamide (PubChem CID 17200748) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is N-butyl-2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzamide
PubChem CID17200748
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC NameN-butyl-2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzamide
SMILESCCCCNC(=O)c1ccccc1NC(=O)CN1c2ccc(CC)cc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C27H29N3O4S/c1-3-5-16-28-27(32)21-11-6-8-12-23(21)29-26(31)18-30-24-15-14-19(4-2)17-22(24)20-10-7-9-13-25(20)35(30,33)34/h6-15,17H,3-5,16,18H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyUBWLRGSWLYRYFP-UHFFFAOYSA-N
XLogP4.59
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-propan-2-ylbenzamide
CID 17200786
2-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-(3-methoxypropyl)benzamide
CID 92642774
2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17200717
2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-phenylacetamide
CID 17200692
N-butyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591877
N-(2,6-dimethylphenyl)-2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 23610279
N-(2,5-dimethoxyphenyl)-2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 17200733
N,N'-bis[2-(butylcarbamoyl)phenyl]hexanediamide
CID 17149668
N-(4-butylphenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591979
N-(2-fluorophenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591762
methyl 3-[2-(butylcarbamoyl)anilino]-3-oxopropanoate
CID 28638069
4-[2-(butylcarbamoyl)anilino]-4-oxobutanoic acid
CID 17149330

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzamide?
The IUPAC name of N-butyl-2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzamide (CID 17200748) is N-butyl-2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzamide.
What is the SMILES notation for N-butyl-2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzamide?
The canonical SMILES for N-butyl-2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzamide is CCCCNC(=O)c1ccccc1NC(=O)CN1c2ccc(CC)cc2-c2ccccc2S1(=O)=O.
What is the InChIKey of N-butyl-2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzamide?
The InChIKey is UBWLRGSWLYRYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-3-5-16-28-27(32)21-11-6-8-12-23(21)29-26(31)18-30-24-15-14-19(4-2)17-22(24)20-10-7-9-13-25(20)35(30,33)34/h6-15,17H,3-5,16,18H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of N-butyl-2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzamide?
N-butyl-2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzamide has a molecular weight of 491.61 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzamide is sourced from PubChem (CID 17200748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).